N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide

C27H31ClF3N5O3 — CID 167521353

About N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide

N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide (PubChem CID 167521353) has the molecular formula C27H31ClF3N5O3 and a molecular weight of 566.02 g/mol. Its IUPAC name is N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
• PubChem CID: 167521353
• Molecular Formula: C27H31ClF3N5O3
• Molecular Weight: 566.02 g/mol
• Exact Mass: 565.21
• IUPAC Name: N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
• SMILES: CC1CN(C(=O)C(NC(=O)C(F)(F)F)C2(C)CC2)CC1(C)C.N#CC(NC=O)c1cncc2cccc(Cl)c12
• InChI: InChI=1S/C15H23F3N2O2.C12H8ClN3O/c1-9-7-20(8-13(9,2)3)11(21)10(14(4)5-6-14)19-12(22)15(16,17)18;13-10-3-1-2-8-5-15-6-9(12(8)10)11(4-14)16-7-17/h9-10H,5-8H2,1-4H3,(H,19,22);1-3,5-7,11H,(H,16,17)
• InChIKey: SGJCWRXFCVDQNX-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 115.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.02
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?

The IUPAC name of N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide (CID 167521353) is N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide.

What is the SMILES notation for N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?

The canonical SMILES for N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide is CC1CN(C(=O)C(NC(=O)C(F)(F)F)C2(C)CC2)CC1(C)C.N#CC(NC=O)c1cncc2cccc(Cl)c12.

What is the InChIKey of N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?

The InChIKey is SGJCWRXFCVDQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O2.C12H8ClN3O/c1-9-7-20(8-13(9,2)3)11(21)10(14(4)5-6-14)19-12(22)15(16,17)18;13-10-3-1-2-8-5-15-6-9(12(8)10)11(4-14)16-7-17/h9-10H,5-8H2,1-4H3,(H,19,22);1-3,5-7,11H,(H,16,17).

What are the key properties of N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?

N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide has a molecular weight of 566.02 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 167521353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).